| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235005
Max Phase: Preclinical
Molecular Formula: C16H12N4O2S
Molecular Weight: 324.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)Nc3ccc(C#N)cc3)sc2c1
Standard InChI: InChI=1S/C16H12N4O2S/c1-22-12-6-7-13-14(8-12)23-16(19-13)20-15(21)18-11-4-2-10(9-17)3-5-11/h2-8H,1H3,(H2,18,19,20,21)
Standard InChI Key: YXNFNJDPRQHECY-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-like modifier-activating enzyme 1 57 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 324.37 | Molecular Weight (Monoisotopic): 324.0681 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.52 |
References
| 1. Caputo R, Calabro ML, Micale N, Schimmer AD, Ali M, Zappala M, Grasso S. (2012) Synthesis of benzothiazole derivatives and their biological evaluation as anticancer agents, 21 (9): [10.1007/s00044-011-9789-8] |
Source
Source(1):